58970655
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255
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10.9544
9.9544
8.8204
4.3116
5.3564
3.9696
5.9544
7.0884
5.8204
4.9544
4.4544
5.9544
6.4544
4.9544
3.6276
3.3268
4.9544
6.4544
2.6428
2.342
7.4544
2
7.9544
5.8204
7.0884
8.4544
8.8204
7.9544
9.4544
7.9544
6.2224
6.6865
9.9544
8.4544
6.2224
9.4544
7.0884
5.3564
7.0884
5.3564
6.2224
3.9795
3.9795
6.537
5.8468
4.3718
5.0621
6.9294
6.9294
4.2382
3.6276
3.1148
3.8637
5.8718
6.5621
2.8548
2.1059
1.7314
2.3421
8.037
7.3468
1.6015
1.4631
6.0325
6.431
6.8764
6.4778
9.0325
9.431
7.5559
8.353
5.2835
9.7644
7.3344
6.9965
7.2234
6.3765
8.1444
7.6253
4.8194
7.6253
4.8194
6.2224
1
2.732
-1.232
4.4981
-2.232
2.9057
1
-2.232
5.232
2.732
1.866
2.732
1.866
1
3.8454
2.1398
3.732
0.134
4.019
2.3133
0.134
3.253
-0.7321
4.232
-1.232
0.134
-2.232
-2.732
0.134
1
-2.732
5.732
1
1.866
-3.732
1.866
-4.232
-4.232
-5.232
-5.232
-5.732
2.2646
1.4675
2.9441
3.3426
0.7879
0.3894
1.4675
2.2646
3.953
4.4654
1.5571
1.8297
-0.0781
-0.4766
4.6016
4.329
2.2056
1.6933
0.346
0.7446
3.7279
2.943
3.6494
4.3397
-0.6494
-1.3397
-2.8147
-2.1244
-3.207
-3.207
5.542
-0.403
1
5.1951
6.042
6.269
2.403
-3.922
-3.922
-5.542
-5.542
-6.352
3
8
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8
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0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
873
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
1
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
9
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371F07FB0000600000000000000000000000000000000003C78B1020000000000014000001E02100000000CCEE19826320083C004008802A1521000820000240500088AC1880EC80A263281F73987310866C60198A9879CC8E08E84000020000000040800004000000008000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-[1-[2-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]-4-(1-piperidyl)-4-piperidyl]-2-(methylamino)ethanone
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-[1-[2-[4-benzoyl-2-(3,4-dichlorophenyl)-2-morpholinyl]ethyl]-4-(1-piperidinyl)-4-piperidinyl]-2-(methylamino)ethanone
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-[1-[2-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]-4-piperidin-1-ylpiperidin-4-yl]-2-(methylamino)ethanone
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-[1-[2-[2-(3,4-dichlorophenyl)-4-(phenylcarbonyl)morpholin-2-yl]ethyl]-4-piperidin-1-yl-piperidin-4-yl]-2-(methylamino)ethanone
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-[1-[2-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]-4-piperidino-4-piperidyl]-2-(methylamino)ethanone
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C32H42Cl2N4O3/c1-35-23-29(39)31(38-15-6-3-7-16-38)12-17-36(18-13-31)19-14-32(26-10-11-27(33)28(34)22-26)24-37(20-21-41-32)30(40)25-8-4-2-5-9-25/h2,4-5,8-11,22,35H,3,6-7,12-21,23-24H2,1H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
JRMKVDYKAITQHM-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
4.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
600.263397
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C32H42Cl2N4O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
601.60688
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CNCC(=O)C1(CCN(CC1)CCC2(CN(CCO2)C(=O)C3=CC=CC=C3)C4=CC(=C(C=C4)Cl)Cl)N5CCCCC5
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CNCC(=O)C1(CCN(CC1)CCC2(CN(CCO2)C(=O)C3=CC=CC=C3)C4=CC(=C(C=C4)Cl)Cl)N5CCCCC5
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
65.1
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
600.263397
41
1
0
1
0
0
0
0
1
2